ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate

C16H21NO3S — CID 81338642

IUPACethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccccc2SC)C1
InChIInChI=1S/C16H21NO3S/c1-3-20-16(19)12-7-6-10-17(11-12)15(18)13-8-4-5-9-14(13)21-2/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3/t12-/m1/s1
InChIKeyLPSVYQLJRILXPQ-GFCCVEGCSA-N
MW307.41 g/mol
LogP2.82
Rot. Bonds4

About ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate

ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate (PubChem CID 81338642) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
PubChem CID81338642
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Nameethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccccc2SC)C1
InChIInChI=1S/C16H21NO3S/c1-3-20-16(19)12-7-6-10-17(11-12)15(18)13-8-4-5-9-14(13)21-2/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3/t12-/m1/s1
InChIKeyLPSVYQLJRILXPQ-GFCCVEGCSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
CID 55526839
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate
CID 7126629
1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide
CID 79215136
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 81338802
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate
CID 106548126

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate (CID 81338642) is ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2ccccc2SC)C1.
What is the InChIKey of ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate?
The InChIKey is LPSVYQLJRILXPQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-3-20-16(19)12-7-6-10-17(11-12)15(18)13-8-4-5-9-14(13)21-2/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate?
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate has a molecular weight of 307.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 81338642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).